2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 403324
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c12c(nc(cc1O)CNCC(c1ccc(cc1)O)O)ccc(c2)C
• Canonical SMILES: Oc1ccc(cc1)C(CNCc1cc(O)c2c(n1)ccc(c2)C)O
• InChI: InChI=1S/C19H20N2O3/c1-12-2-7-17-16(8-12)18(23)9-14(21-17)10-20-11-19(24)13-3-5-15(22)6-4-13/h2-9,19-20,22,24H,10-11H2,1H3,(H,21,23)
• InChIKey: RAZVCORBPDDIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.417831
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.49957722
• LogD (pH = 7.4): 2.200459
• Log P: 2.5679586
• 摩尔折射率: 92.2832 cm^3
• 极化性: 37.18455 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.78
• LOG S: -2.35
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5